Geometry & MOs

Info

ID:	301281
PubChem CID:	123071401
Reduced:	BrFOSN4H16C18 (1)
Stoich.:	ABCDE4F16G18 (1)
Weight, g/mol:	490.183875
ΔH_f, kcal/mol:	48.6
Dipole, Da:	3.44
IP(EA), eV:	-9.34(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1N/C=C/2\C=C(C=CC2=O)Br)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations